Theoretical Study of HOCl-Catalyzed Keto-Enol Tautomerization of β-Cyclopentanedione in an Explicit Water Environment Article

D'Cunha, Cassian, Morozov, Alexander N, Chatfield, David C. (2013). Theoretical Study of HOCl-Catalyzed Keto-Enol Tautomerization of β-Cyclopentanedione in an Explicit Water Environment . JOURNAL OF PHYSICAL CHEMISTRY A, 117(35), 8437-8448. 10.1021/jp401409y

Open Access

cited authors

  • D'Cunha, Cassian; Morozov, Alexander N; Chatfield, David C

authors

publication date

  • September 5, 2013

published in

keywords

  • AB-INITIO
  • ACETYLACETONE
  • CHLOROPEROXIDASE
  • Chemistry
  • Chemistry, Physical
  • EQUILIBRIUM
  • IN-VACUO
  • INTRAMOLECULAR PROTON-TRANSFER
  • MOLECULAR-DYNAMICS
  • POTENTIAL FUNCTIONS
  • Physical Sciences
  • Physics
  • Physics, Atomic, Molecular & Chemical
  • QUANTUM
  • REACTION PATHS
  • Science & Technology

Digital Object Identifier (DOI)

publisher

  • AMER CHEMICAL SOC

start page

  • 8437

end page

  • 8448

volume

  • 117

issue

  • 35